GENERAL INFO

Title: 000290169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl3F3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2216.76229859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2165 -1.6451 0.1310 1.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2078 -140.8281 -132.7323 0.1470 6.5697 -0.6588

JOB |

Energies

Energy Value Units
SCF Done: -2216.76233447 Eh
Zero-point correction 0.179915 Eh
Thermal correction to Energy 0.198079 Eh
Thermal correction to Enthalpy 0.199023 Eh
Thermal correction to Gibbs Free Energy 0.131562 Eh
Sum of electronic and zero-point Energies -2216.582420 Eh
Sum of electronic and thermal Energies -2216.564255 Eh
Sum of electronic and thermal Enthalpies -2216.563311 Eh
Sum of electronic and thermal Free Energies -2216.630772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2224 -1.6280 0.2650 1.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2323 -141.1638 -132.6814 0.6731 6.5280 0.1181

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